3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

C104H131N9O8 — CID 161284535

IUPAC3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1.CCC1(c2cccc(O)c2)CCCCN(C)C1.CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c(C(=O)N(C(C)C)C(C)C)c1C)C3
InChIInChI=1S/C28H39N3O3.2C23H24N2O.C15H21NO2.C15H23NO/c1-15(2)31(16(3)4)27(33)25-17(5)19-13-20-22-12-18-8-9-23(34-7)26(32)24(18)28(20,10-11-30(22)6)14-21(19)29-25;2*1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22;1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h8-9,15-16,20,22,29,32H,10-14H2,1-7H3;2*2-8,11,13,19,26H,9-10,12,14-15H2,1H3;4-6,11,17H,3,7-10H2,1-2H3;6-8,11,17H,3-5,9-10,12H2,1-2H3/t20-,22+,28-;2*19-,23+;;/m010../s1
InChIKeyVFNQNZBDULFOCF-AROWKTAVSA-N
MW1635.25 g/mol
LogP17.56
Rot. Bonds11

About 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one (PubChem CID 161284535) has the molecular formula C104H131N9O8 and a molecular weight of 1635.25 g/mol. Its IUPAC name is 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
PubChem CID161284535
Molecular FormulaC104H131N9O8
Molecular Weight1635.25 g/mol
Exact Mass1634.01
IUPAC Name3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1(c2cccc(O)c2)CCN(C)CC1.CCC1(c2cccc(O)c2)CCCCN(C)C1.CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c(C(=O)N(C(C)C)C(C)C)c1C)C3
InChIInChI=1S/C28H39N3O3.2C23H24N2O.C15H21NO2.C15H23NO/c1-15(2)31(16(3)4)27(33)25-17(5)19-13-20-22-12-18-8-9-23(34-7)26(32)24(18)28(20,10-11-30(22)6)14-21(19)29-25;2*1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22;1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h8-9,15-16,20,22,29,32H,10-14H2,1-7H3;2*2-8,11,13,19,26H,9-10,12,14-15H2,1H3;4-6,11,17H,3,7-10H2,1-2H3;6-8,11,17H,3-5,9-10,12H2,1-2H3/t20-,22+,28-;2*19-,23+;;/m010../s1
InChIKeyVFNQNZBDULFOCF-AROWKTAVSA-N
XLogP17.56
TPSA205.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.25
LogP ≤ 517.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one?
The IUPAC name of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one (CID 161284535) is 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one.
What is the SMILES notation for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one?
The canonical SMILES for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one is CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1.CCC1(c2cccc(O)c2)CCCCN(C)C1.CN1CC[C@@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@@H]2C1.CN1CC[C@]2(c3cccc(O)c3)Cc3nc4ccccc4cc3C[C@H]2C1.COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c(C(=O)N(C(C)C)C(C)C)c1C)C3.
What is the InChIKey of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one?
The InChIKey is VFNQNZBDULFOCF-AROWKTAVSA-N. The full InChI is InChI=1S/C28H39N3O3.2C23H24N2O.C15H21NO2.C15H23NO/c1-15(2)31(16(3)4)27(33)25-17(5)19-13-20-22-12-18-8-9-23(34-7)26(32)24(18)28(20,10-11-30(22)6)14-21(19)29-25;2*1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22;1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h8-9,15-16,20,22,29,32H,10-14H2,1-7H3;2*2-8,11,13,19,26H,9-10,12,14-15H2,1H3;4-6,11,17H,3,7-10H2,1-2H3;6-8,11,17H,3-5,9-10,12H2,1-2H3/t20-,22+,28-;2*19-,23+;;/m010../s1.
What are the key properties of 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one?
3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one has a molecular weight of 1635.25 g/mol, XLogP of 17.56, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,12aS)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-[(4aS,12aR)-2-methyl-1,3,4,5,12,12a-hexahydropyrido[3,4-b]acridin-4a-yl]phenol;3-(3-ethyl-1-methylazepan-3-yl)phenol;(1S,9R,10R)-16-hydroxy-15-methoxy-6,20-dimethyl-N,N-di(propan-2-yl)-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3(7),5,12(17),13,15-pentaene-5-carboxamide;1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one is sourced from PubChem (CID 161284535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).